N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide

C29H29N3O5 — CID 11329502

IUPACN-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide
SMILESCOc1cc2c(CNC(=O)Cc3cccnc3)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C29H29N3O5/c1-18(2)37-22-9-5-8-20(12-22)29(34)28-24-14-26(36-4)25(35-3)13-23(24)21(17-32-28)16-31-27(33)11-19-7-6-10-30-15-19/h5-10,12-15,17-18H,11,16H2,1-4H3,(H,31,33)
InChIKeyLFWKVNQYKQLXDV-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.52
Rot. Bonds10

About N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide

N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide (PubChem CID 11329502) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide
PubChem CID11329502
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC NameN-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide
SMILESCOc1cc2c(CNC(=O)Cc3cccnc3)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C29H29N3O5/c1-18(2)37-22-9-5-8-20(12-22)29(34)28-24-14-26(36-4)25(35-3)13-23(24)21(17-32-28)16-31-27(33)11-19-7-6-10-30-15-19/h5-10,12-15,17-18H,11,16H2,1-4H3,(H,31,33)
InChIKeyLFWKVNQYKQLXDV-UHFFFAOYSA-N
XLogP4.52
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide with MolForge

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Related Compounds

3-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 4552071
6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
CID 11166544
2-(2-methoxy-5-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 110767628
6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid
CID 11432279
3-methoxy-N-methyl-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 86932709
N-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypyridine-3-carboxamide
CID 53138000
N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926458
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 31305879
1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
CID 21034858
N-[[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 38934198
3-methoxy-4-prop-2-enoxy-N-(pyridin-3-ylmethyl)benzamide
CID 24538483

Frequently Asked Questions

What is the IUPAC name of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide (CID 11329502) is N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide is COc1cc2c(CNC(=O)Cc3cccnc3)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.
What is the InChIKey of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide?
The InChIKey is LFWKVNQYKQLXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-18(2)37-22-9-5-8-20(12-22)29(34)28-24-14-26(36-4)25(35-3)13-23(24)21(17-32-28)16-31-27(33)11-19-7-6-10-30-15-19/h5-10,12-15,17-18H,11,16H2,1-4H3,(H,31,33).
What are the key properties of N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide?
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide has a molecular weight of 499.57 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 11329502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).